Molecular Systems Engineering of High-Value Structured and Formulated Products

高价值结构化和配方产品的分子系统工程

• 批准号: EP/J014958/1
• 负责人: George Jackson
• 金额: $ 195.65万
• 依托单位: Imperial College London
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2012
• 资助国家: 英国
• 起止时间: 2012 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FJ014958%2F1
• 关键词: Molecular; Systems; Engineering; Value; Structured

The focus of research in Molecular Systems Engineering is the development of methods and tools for the design of better products and processes in applications where molecular interactions play a central role. To date we have developed a successful activity focussed mostly on large-scale gas-liquid processes. A strategic objective of this proposal is to make a leap to the more challenging high-value manufacturing arena, where formulated and structured products are prevalent. The combination of fundamental physical understanding, mathematical models, and numerical methods is the cornerstone of our approach. It allows us to reduce our dependence on rules-of-thumb which have traditionally been used to make models tractable but which have a limited validity. The success of this approach is strongly dependent upon the ability to exploit the synergies between molecular modelling and process engineering, as we have demonstrated in the design of novel processes for carbon dioxide capture from natural gas. Our team of investigators and RAs will be ideally positioned to overcome the challenges posed by high-value products and processes thanks to its current expertise, the investment we have made in breaking down the barriers to interdisciplinary work, and the new skills, continuity and flexibility afforded by a platform grant. An overriding objective of the platform grant is to fast-track the careers of the individual researchers involved. Supporting the careers of researchers has always been central to our approach to research. This grant will give us a unique ability to push this further by providing us with the resources and critical mass to put in place a more structured development programme.

分子系统工程的研究重点是开发方法和工具，以便在分子相互作用发挥核心作用的应用中设计更好的产品和过程。迄今为止，我们已经开发了一项成功的活动，主要集中在大规模的气液工艺上。该提案的一个战略目标是飞跃到更具挑战性的高价值制造领域，其中配方和结构化产品普遍存在。基本的物理理解、数学模型和数值方法的结合是我们方法的基石。它允许我们减少对经验法则的依赖，这些经验法则传统上被用来使模型易于处理，但其有效性有限。这种方法的成功很大程度上依赖于利用分子建模和工艺工程之间的协同作用的能力，正如我们在设计从天然气中捕获二氧化碳的新工艺中所证明的那样。我们的研究人员和研究人员团队将有能力克服高价值产品和流程带来的挑战，这要归功于他们目前的专业知识，我们在打破跨学科工作障碍方面所做的投资，以及平台资助所提供的新技能、连续性和灵活性。平台资助的首要目标是加快参与研究人员的职业发展。支持研究人员的职业生涯一直是我们研究方法的核心。这笔赠款将使我们有独特的能力进一步推动这一进程，为我们提供资源和临界质量，以便实施更有组织的发展方案。

项目成果

New potentials for accurate and efficient ab initio crystal structure prediction methods

准确高效的从头算晶体结构预测方法的新潜力

• DOI: 10.1107/s2053273318089751
• 发表时间: 2018
• 期刊: Acta Crystallographica Section A Foundations and Advances
• 作者: Bowskill D

Equation of state and force fields for Feynman-Hibbs-corrected Mie fluids. I. Application to pure helium, neon, hydrogen, and deuterium

• DOI: 10.1063/1.5111364
• 发表时间: 2019-08-14
• 期刊: JOURNAL OF CHEMICAL PHYSICS
• 影响因子: 4.4
• 作者: Aasen, Ailo;Hammer, Morten;Wilhelmser, Oivind
• 通讯作者: Wilhelmser, Oivind

Modeling the Thermodynamic Properties of Saturated Lactones in Nonideal Mixtures with the SAFT-? Mie Approach

使用 SAFT-? 模拟非理想混合物中饱和内酯的热力学性质

• DOI: 10.1021/acs.jced.3c00358
• 发表时间: 2023
• 期刊: Journal of Chemical & Engineering Data
• 作者: Bernet T

Probing the Interfacial Behavior of Type IIIa Binary Mixtures Along the Three-Phase Line Employing Molecular Thermodynamics.

利用分子热力学探讨 IIIa 型二元混合物沿三相线的界面行为。

• DOI: 10.3390/molecules25071499
• 发表时间: 2020
• 期刊: Molecules (Basel, Switzerland)
• 作者: Alonso G

Nanorings in planar confinement: the role of repulsive surfaces on the formation of lacuna smectics

平面限制中的纳米环：排斥表面对空穴近晶形成的作用

• DOI: 10.1080/00268976.2018.1484950
• 发表时间: 2018
• 期刊: Molecular Physics
• 影响因子: 1.7
• 作者: Avendaño C